(3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione

C25H32N4O4S — CID 125167940

IUPAC(3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cccc([C@]2(CC(=O)N3CCCC[C@H]3c3nccs3)CC(=O)N(CCN(C)C)C2=O)c1
InChIInChI=1S/C25H32N4O4S/c1-27(2)12-13-29-22(31)17-25(24(29)32,18-7-6-8-19(15-18)33-3)16-21(30)28-11-5-4-9-20(28)23-26-10-14-34-23/h6-8,10,14-15,20H,4-5,9,11-13,16-17H2,1-3H3/t20-,25-/m0/s1
InChIKeyQEJZJCYQDZOPRJ-CPJSRVTESA-N
MW484.62 g/mol
LogP2.85
Rot. Bonds8

About (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione

(3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione (PubChem CID 125167940) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
PubChem CID125167940
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name(3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cccc([C@]2(CC(=O)N3CCCC[C@H]3c3nccs3)CC(=O)N(CCN(C)C)C2=O)c1
InChIInChI=1S/C25H32N4O4S/c1-27(2)12-13-29-22(31)17-25(24(29)32,18-7-6-8-19(15-18)33-3)16-21(30)28-11-5-4-9-20(28)23-26-10-14-34-23/h6-8,10,14-15,20H,4-5,9,11-13,16-17H2,1-3H3/t20-,25-/m0/s1
InChIKeyQEJZJCYQDZOPRJ-CPJSRVTESA-N
XLogP2.85
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 45196749
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118756752
(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42379947
(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 98585073
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 118760256
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42168306
(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 42193124
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 126463475
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 45193467
(3R)-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 42464097
1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 45165812
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 125162557

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione (CID 125167940) is (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione is COc1cccc([C@]2(CC(=O)N3CCCC[C@H]3c3nccs3)CC(=O)N(CCN(C)C)C2=O)c1.
What is the InChIKey of (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is QEJZJCYQDZOPRJ-CPJSRVTESA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-27(2)12-13-29-22(31)17-25(24(29)32,18-7-6-8-19(15-18)33-3)16-21(30)28-11-5-4-9-20(28)23-26-10-14-34-23/h6-8,10,14-15,20H,4-5,9,11-13,16-17H2,1-3H3/t20-,25-/m0/s1.
What are the key properties of (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione?
(3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 484.62 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 125167940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).